data_TS4
# 
_chem_comp.id                                    TS4 
_chem_comp.name                                  "GLUTATHIONYLSPERMIDINE DISULFIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H66 N12 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        867.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TS4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5GRT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TS4 N1     N1     N 0 1 N N N 69.708 34.569 18.451 -6.058 -0.725 -1.451  N1     TS4 1   
TS4 CA1    CA1    C 0 1 N N R 69.153 35.702 17.677 -4.812 -0.302 -2.104  CA1    TS4 2   
TS4 C1     C1     C 0 1 N N N 68.786 35.195 16.295 -5.038 1.004  -2.819  C1     TS4 3   
TS4 OE1    OE1    O 0 1 N N N 68.058 34.181 16.252 -5.854 1.789  -2.399  OE1    TS4 4   
TS4 OE2    OE2    O 0 1 N N N 69.217 35.810 15.289 -4.332 1.295  -3.924  OE2    TS4 5   
TS4 CB1    CB1    C 0 1 N N N 67.913 36.256 18.386 -3.718 -0.123 -1.048  CB1    TS4 6   
TS4 CG1    CG1    C 0 1 N N N 67.388 37.569 17.819 -3.489 -1.450 -0.322  CG1    TS4 7   
TS4 CD1    CD1    C 0 1 N N N 66.505 37.400 16.586 -2.412 -1.274 0.717   CD1    TS4 8   
TS4 O1     O1     O 0 1 N N N 66.862 37.869 15.496 -1.881 -0.194 0.863   O1     TS4 9   
TS4 N2     N2     N 0 1 N N N 65.513 36.513 16.708 -2.040 -2.317 1.485   N2     TS4 10  
TS4 CA2    CA2    C 0 1 N N R 64.545 36.243 15.640 -0.993 -2.146 2.496   CA2    TS4 11  
TS4 C2     C2     C 0 1 N N N 64.917 35.125 14.640 -1.421 -1.096 3.489   C2     TS4 12  
TS4 O2     O2     O 0 1 N N N 64.333 35.043 13.548 -2.149 -0.192 3.140   O2     TS4 13  
TS4 CB2    CB2    C 0 1 N N N 64.174 37.553 14.930 0.304  -1.705 1.816   CB2    TS4 14  
TS4 SG2    SG2    S 0 1 N N N 63.604 38.847 16.087 0.819  -2.968 0.620   SG2    TS4 15  
TS4 N3     N3     N 0 1 N N N 65.515 34.075 15.213 -0.995 -1.163 4.766   N3     TS4 16  
TS4 CA3    CA3    C 0 1 N N N 65.963 32.859 14.520 -1.411 -0.143 5.732   CA3    TS4 17  
TS4 C3     C3     C 0 1 N N N 65.319 31.504 14.934 -0.801 -0.446 7.076   C3     TS4 18  
TS4 O3     O3     O 0 1 N N N 64.874 30.747 14.055 -0.089 -1.419 7.214   O3     TS4 19  
TS4 N4     N4     N 0 1 N N N 63.551 38.229 22.535 0.999  -1.164 -4.767  N4     TS4 20  
TS4 CA4    CA4    C 0 1 N N N 63.689 37.842 23.929 1.414  -0.143 -5.733  CA4    TS4 21  
TS4 C4     C4     C 0 1 N N N 62.171 37.978 24.077 0.805  -0.448 -7.077  C4     TS4 22  
TS4 O4     O4     O 0 1 N N N 61.660 39.104 24.219 0.094  -1.421 -7.215  O4     TS4 23  
TS4 C5     C5     C 0 1 N N N 64.350 37.894 21.523 1.426  -1.096 -3.490  C5     TS4 24  
TS4 O5     O5     O 0 1 N N N 65.027 36.852 21.492 2.153  -0.190 -3.141  O5     TS4 25  
TS4 CA5    CA5    C 0 1 N N R 63.791 38.522 20.253 0.999  -2.145 -2.496  CA5    TS4 26  
TS4 N5     N5     N 0 1 N N N 63.743 39.971 20.275 2.046  -2.315 -1.485  N5     TS4 27  
TS4 CB5    CB5    C 0 1 N N N 64.370 37.986 18.959 -0.298 -1.706 -1.816  CB5    TS4 28  
TS4 SG5    SG5    S 0 1 N N N 63.022 37.803 17.736 -0.812 -2.970 -0.620  SG5    TS4 29  
TS4 CA6    CA6    C 0 1 N N R 61.847 42.432 20.084 4.815  -0.295 2.103   CA6    TS4 30  
TS4 C6     C6     C 0 1 N N N 62.185 43.622 19.179 5.040  1.011  2.818   C6     TS4 31  
TS4 OE6    OE6    O 0 1 N N N 61.626 44.715 19.415 5.855  1.798  2.397   OE6    TS4 32  
TS4 OE7    OE7    O 0 1 N N N 63.021 43.442 18.259 4.334  1.302  3.922   OE7    TS4 33  
TS4 N6     N6     N 0 1 N N N 60.409 42.333 20.486 6.062  -0.716 1.450   N6     TS4 34  
TS4 CB6    CB6    C 0 1 N N N 62.751 42.470 21.306 3.722  -0.118 1.047   CB6    TS4 35  
TS4 CG6    CG6    C 0 1 N N N 64.199 42.157 20.981 3.494  -1.445 0.321   CG6    TS4 36  
TS4 CD6    CD6    C 0 1 N N N 64.484 40.707 21.097 2.417  -1.271 -0.718  CD6    TS4 37  
TS4 O6     O6     O 0 1 N N N 65.603 40.361 21.482 1.884  -0.191 -0.863  O6     TS4 38  
TS4 "N1'"  "N1'"  N 0 1 N N N 65.069 31.288 16.232 -1.047 0.362  8.125   "N1'"  TS4 39  
TS4 "C1'"  "C1'"  C 0 1 N N N 65.561 32.104 17.354 -0.454 0.068  9.432   "C1'"  TS4 40  
TS4 "C2'"  "C2'"  C 0 1 N N N 65.191 31.497 18.704 -0.889 1.133  10.441  "C2'"  TS4 41  
TS4 "N2'"  "N2'"  N 0 1 N N N 64.375 33.423 20.061 -0.687 1.848  12.775  "N2'"  TS4 42  
TS4 "C3'"  "C3'"  C 0 1 N N N 64.010 32.222 19.309 -0.270 0.826  11.806  "C3'"  TS4 43  
TS4 "C4'"  "C4'"  C 0 1 N N N 64.236 32.991 21.452 -0.062 1.496  14.056  "C4'"  TS4 44  
TS4 "C5'"  "C5'"  C 0 1 N N N 65.217 33.548 22.489 -0.457 2.526  15.117  "C5'"  TS4 45  
TS4 "C6'"  "C6'"  C 0 1 N N N 65.085 32.828 23.834 0.193  2.159  16.452  "C6'"  TS4 46  
TS4 "C7'"  "C7'"  C 0 1 N N N 65.867 31.520 23.841 -0.201 3.189  17.512  "C7'"  TS4 47  
TS4 "N3'"  "N3'"  N 0 1 N N N 67.349 31.750 23.802 0.424  2.836  18.794  "N3'"  TS4 48  
TS4 N1T    N1T    N 0 1 N N N 61.467 36.939 23.618 1.050  0.361  -8.127  N1T    TS4 49  
TS4 C1T    C1T    C 0 1 N N N 62.006 35.591 23.420 0.458  0.065  -9.433  C1T    TS4 50  
TS4 C2T    C2T    C 0 1 N N N 61.581 34.972 22.076 0.890  1.131  -10.442 C2T    TS4 51  
TS4 C3T    C3T    C 0 1 N N N 61.901 35.889 20.893 0.272  0.822  -11.807 C3T    TS4 52  
TS4 N2T    N2T    N 0 1 N N N 60.750 36.391 20.127 0.688  1.845  -12.776 N2T    TS4 53  
TS4 C4T    C4T    C 0 1 N N N 60.615 35.741 18.813 0.063  1.491  -14.058 C4T    TS4 54  
TS4 C5T    C5T    C 0 1 N N N 61.395 34.446 18.565 0.457  2.521  -15.118 C5T    TS4 55  
TS4 C6T    C6T    C 0 1 N N N 61.203 33.888 17.156 -0.193 2.153  -16.453 C6T    TS4 56  
TS4 C7T    C7T    C 0 1 N N N 61.439 34.922 16.062 0.200  3.183  -17.514 C7T    TS4 57  
TS4 N3T    N3T    N 0 1 N N N 60.221 35.741 15.788 -0.424 2.829  -18.796 N3T    TS4 58  
TS4 HN11   1HN1   H 0 0 N N N 69.954 34.909 19.380 -6.772 -0.730 -2.164  HN11   TS4 59  
TS4 HN12   2HN1   H 0 0 N N N 70.489 34.114 17.978 -6.305 0.002  -0.798  HN12   TS4 60  
TS4 HA1    HA1    H 0 1 N N N 69.904 36.521 17.594 -4.502 -1.061 -2.822  HA1    TS4 61  
TS4 HO2    HO2    H 0 1 N N N 68.987 35.492 14.423 -4.477 2.133  -4.383  HO2    TS4 62  
TS4 HB11   1HB1   H 0 0 N N N 67.102 35.490 18.402 -4.028 0.635  -0.330  HB11   TS4 63  
TS4 HB12   2HB1   H 0 0 N N N 68.105 36.356 19.479 -2.794 0.189  -1.532  HB12   TS4 64  
TS4 HG11   1HG1   H 0 0 N N N 66.854 38.151 18.606 -3.179 -2.209 -1.040  HG11   TS4 65  
TS4 HG12   2HG1   H 0 0 N N N 68.229 38.268 17.605 -4.414 -1.764 0.162   HG12   TS4 66  
TS4 HN2    HN2    H 0 1 N N N 65.494 36.043 17.613 -2.465 -3.181 1.369   HN2    TS4 67  
TS4 HA2    HA2    H 0 1 N N N 63.652 35.818 16.156 -0.830 -3.091 3.013   HA2    TS4 68  
TS4 HB21   1HB2   H 0 0 N N N 65.019 37.921 14.303 0.140  -0.760 1.298   HB21   TS4 69  
TS4 HB22   2HB2   H 0 0 N N N 63.420 37.373 14.128 1.083  -1.578 2.568   HB22   TS4 70  
TS4 HN3    HN3    H 0 1 N N N 65.634 34.206 16.217 -0.412 -1.887 5.045   HN3    TS4 71  
TS4 HA31   1HA3   H 0 0 N N N 65.843 32.999 13.420 -2.497 -0.145 5.817   HA31   TS4 72  
TS4 HA32   2HA3   H 0 0 N N N 67.071 32.777 14.604 -1.074 0.836  5.393   HA32   TS4 73  
TS4 HN4    HN4    H 0 1 N N N 62.782 38.821 22.221 0.418  -1.888 -5.046  HN4    TS4 74  
TS4 HA41   1HA4   H 0 0 N N N 64.204 36.892 24.206 1.076  0.835  -5.394  HA41   TS4 75  
TS4 HA42   2HA4   H 0 0 N N N 64.377 38.397 24.607 2.501  -0.144 -5.818  HA42   TS4 76  
TS4 HA5    HA5    H 0 1 N N N 62.730 38.176 20.260 0.837  -3.091 -3.013  HA5    TS4 77  
TS4 HN5    HN5    H 0 1 N N N 63.138 40.517 19.661 2.473  -3.178 -1.369  HN5    TS4 78  
TS4 HB51   1HB5   H 0 0 N N N 65.208 38.613 18.576 -1.077 -1.580 -2.568  HB51   TS4 79  
TS4 HB52   2HB5   H 0 0 N N N 64.939 37.039 19.108 -0.136 -0.761 -1.299  HB52   TS4 80  
TS4 HA6    HA6    H 0 1 N N N 62.029 41.512 19.481 4.507  -1.054 2.822   HA6    TS4 81  
TS4 HO7    HO7    H 0 1 N N N 63.230 44.179 17.698 4.478  2.141  4.381   HO7    TS4 82  
TS4 HN61   1HN6   H 0 0 N N N 60.184 41.541 21.088 6.308  0.011  0.797   HN61   TS4 83  
TS4 HN62   2HN6   H 0 0 N N N 59.811 42.327 19.659 6.776  -0.720 2.163   HN62   TS4 84  
TS4 HB61   1HB6   H 0 0 N N N 62.664 43.447 21.835 4.030  0.640  0.328   HB61   TS4 85  
TS4 HB62   2HB6   H 0 0 N N N 62.367 41.794 22.106 2.797  0.194  1.531   HB62   TS4 86  
TS4 HG61   1HG6   H 0 0 N N N 64.484 42.548 19.977 3.186  -2.204 1.040   HG61   TS4 87  
TS4 HG62   2HG6   H 0 0 N N N 64.896 42.760 21.607 4.419  -1.758 -0.162  HG62   TS4 88  
TS4 "HN1'" "'HN1" H 0 0 N N N 64.479 30.467 16.371 -1.616 1.140  8.015   "HN1'" TS4 89  
TS4 "H1'1" "1H1'" H 0 0 N N N 66.659 32.280 17.276 0.631  0.070  9.347   "H1'1" TS4 90  
TS4 "H1'2" "2H1'" H 0 0 N N N 65.208 33.158 17.273 -0.791 -0.911 9.771   "H1'2" TS4 91  
TS4 "H2'1" "1H2'" H 0 0 N N N 65.007 30.399 18.627 -1.975 1.131  10.526  "H2'1" TS4 92  
TS4 "H2'2" "2H2'" H 0 0 N N N 66.062 31.473 19.399 -0.552 2.113  10.102  "H2'2" TS4 93  
TS4 "HN2'" "'HN2" H 0 0 N N N 63.840 34.257 19.818 -1.683 1.742  12.898  "HN2'" TS4 94  
TS4 "H3'1" "1H3'" H 0 0 N N N 63.254 32.464 18.525 0.816  0.827  11.721  "H3'1" TS4 95  
TS4 "H3'2" "2H3'" H 0 0 N N N 63.407 31.530 19.942 -0.606 -0.153 12.145  "H3'2" TS4 96  
TS4 "H4'1" "1H4'" H 0 0 N N N 63.193 33.193 21.792 1.021  1.489  13.942  "H4'1" TS4 97  
TS4 "H4'2" "2H4'" H 0 0 N N N 64.261 31.876 21.490 -0.401 0.507  14.366  "H4'2" TS4 98  
TS4 "H5'1" "1H5'" H 0 0 N N N 66.266 33.519 22.113 -1.541 2.533  15.231  "H5'1" TS4 99  
TS4 "H5'2" "2H5'" H 0 0 N N N 65.104 34.651 22.604 -0.118 3.514  14.807  "H5'2" TS4 100 
TS4 "H6'1" "1H6'" H 0 0 N N N 65.383 33.487 24.682 1.277  2.152  16.338  "H6'1" TS4 101 
TS4 "H6'2" "2H6'" H 0 0 N N N 64.016 32.667 24.109 -0.145 1.170  16.761  "H6'2" TS4 102 
TS4 "H7'1" "1H7'" H 0 0 N N N 65.579 30.881 24.708 -1.285 3.196  17.626  "H7'1" TS4 103 
TS4 "H7'2" "2H7'" H 0 0 N N N 65.540 30.848 23.012 0.138  4.177  17.202  "H7'2" TS4 104 
TS4 HN31   1HN3   H 0 0 N N N 67.872 30.874 23.806 0.137  3.539  19.459  HN31   TS4 105 
TS4 HN32   2HN3   H 0 0 N N N 67.648 32.363 24.559 0.005  1.968  19.091  HN32   TS4 106 
TS4 HN1    HN1    H 0 1 N N N 60.497 37.180 23.414 1.618  1.139  -8.016  HN1    TS4 107 
TS4 H1T1   1H1T   H 0 0 N N N 63.115 35.583 23.530 0.795  -0.913 -9.772  H1T1   TS4 108 
TS4 H1T2   2H1T   H 0 0 N N N 61.735 34.923 24.271 -0.628 0.066  -9.348  H1T2   TS4 109 
TS4 H2T1   1H2T   H 0 0 N N N 62.030 33.961 21.936 0.553  2.110  -10.104 H2T1   TS4 110 
TS4 H2T2   2H2T   H 0 0 N N N 60.503 34.686 22.085 1.977  1.130  -10.527 H2T2   TS4 111 
TS4 H3T1   1H3T   H 0 0 N N N 62.525 36.745 21.239 0.610  -0.157 -12.146 H3T1   TS4 112 
TS4 H3T2   2H3T   H 0 0 N N N 62.617 35.381 20.206 -0.814 0.822  -11.722 H3T2   TS4 113 
TS4 H2N    H2N    H 0 1 N N N 60.788 37.405 20.031 0.268  2.713  -12.479 H2N    TS4 114 
TS4 H4T1   1H4T   H 0 0 N N N 59.534 35.561 18.604 0.404  0.503  -14.367 H4T1   TS4 115 
TS4 H4T2   2H4T   H 0 0 N N N 60.866 36.477 18.014 -1.020 1.483  -13.944 H4T2   TS4 116 
TS4 H5T1   1H5T   H 0 0 N N N 62.477 34.585 18.792 0.116  3.510  -14.809 H5T1   TS4 117 
TS4 H5T2   2H5T   H 0 0 N N N 61.143 33.678 19.333 1.541  2.530  -15.232 H5T2   TS4 118 
TS4 H6T1   1H6T   H 0 0 N N N 61.841 32.988 16.995 0.147  1.165  -16.763 H6T1   TS4 119 
TS4 H6T2   2H6T   H 0 0 N N N 60.196 33.420 17.048 -1.277 2.145  -16.339 H6T2   TS4 120 
TS4 H7T1   1H7T   H 0 0 N N N 62.314 35.569 16.300 -0.140 4.171  -17.204 H7T1   TS4 121 
TS4 H7T2   2H7T   H 0 0 N N N 61.821 34.443 15.130 1.284  3.192  -17.628 H7T2   TS4 122 
TS4 HNT1   1HNT   H 0 0 N N N 60.379 36.433 15.055 -0.139 3.532  -19.461 HNT1   TS4 123 
TS4 HNT2   2HNT   H 0 0 N N N 59.871 36.178 16.640 -0.004 1.961  -19.093 HNT2   TS4 124 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TS4 N1    CA1    SING N N 1   
TS4 N1    HN11   SING N N 2   
TS4 N1    HN12   SING N N 3   
TS4 CA1   C1     SING N N 4   
TS4 CA1   CB1    SING N N 5   
TS4 CA1   HA1    SING N N 6   
TS4 C1    OE1    DOUB N N 7   
TS4 C1    OE2    SING N N 8   
TS4 OE2   HO2    SING N N 9   
TS4 CB1   CG1    SING N N 10  
TS4 CB1   HB11   SING N N 11  
TS4 CB1   HB12   SING N N 12  
TS4 CG1   CD1    SING N N 13  
TS4 CG1   HG11   SING N N 14  
TS4 CG1   HG12   SING N N 15  
TS4 CD1   O1     DOUB N N 16  
TS4 CD1   N2     SING N N 17  
TS4 N2    CA2    SING N N 18  
TS4 N2    HN2    SING N N 19  
TS4 CA2   C2     SING N N 20  
TS4 CA2   CB2    SING N N 21  
TS4 CA2   HA2    SING N N 22  
TS4 C2    O2     DOUB N N 23  
TS4 C2    N3     SING N N 24  
TS4 CB2   SG2    SING N N 25  
TS4 CB2   HB21   SING N N 26  
TS4 CB2   HB22   SING N N 27  
TS4 SG2   SG5    SING N N 28  
TS4 N3    CA3    SING N N 29  
TS4 N3    HN3    SING N N 30  
TS4 CA3   C3     SING N N 31  
TS4 CA3   HA31   SING N N 32  
TS4 CA3   HA32   SING N N 33  
TS4 C3    O3     DOUB N N 34  
TS4 C3    "N1'"  SING N N 35  
TS4 N4    CA4    SING N N 36  
TS4 N4    C5     SING N N 37  
TS4 N4    HN4    SING N N 38  
TS4 CA4   C4     SING N N 39  
TS4 CA4   HA41   SING N N 40  
TS4 CA4   HA42   SING N N 41  
TS4 C4    O4     DOUB N N 42  
TS4 C4    N1T    SING N N 43  
TS4 C5    O5     DOUB N N 44  
TS4 C5    CA5    SING N N 45  
TS4 CA5   N5     SING N N 46  
TS4 CA5   CB5    SING N N 47  
TS4 CA5   HA5    SING N N 48  
TS4 N5    CD6    SING N N 49  
TS4 N5    HN5    SING N N 50  
TS4 CB5   SG5    SING N N 51  
TS4 CB5   HB51   SING N N 52  
TS4 CB5   HB52   SING N N 53  
TS4 CA6   C6     SING N N 54  
TS4 CA6   N6     SING N N 55  
TS4 CA6   CB6    SING N N 56  
TS4 CA6   HA6    SING N N 57  
TS4 C6    OE6    DOUB N N 58  
TS4 C6    OE7    SING N N 59  
TS4 OE7   HO7    SING N N 60  
TS4 N6    HN61   SING N N 61  
TS4 N6    HN62   SING N N 62  
TS4 CB6   CG6    SING N N 63  
TS4 CB6   HB61   SING N N 64  
TS4 CB6   HB62   SING N N 65  
TS4 CG6   CD6    SING N N 66  
TS4 CG6   HG61   SING N N 67  
TS4 CG6   HG62   SING N N 68  
TS4 CD6   O6     DOUB N N 69  
TS4 "N1'" "C1'"  SING N N 70  
TS4 "N1'" "HN1'" SING N N 71  
TS4 "C1'" "C2'"  SING N N 72  
TS4 "C1'" "H1'1" SING N N 73  
TS4 "C1'" "H1'2" SING N N 74  
TS4 "C2'" "C3'"  SING N N 75  
TS4 "C2'" "H2'1" SING N N 76  
TS4 "C2'" "H2'2" SING N N 77  
TS4 "N2'" "C3'"  SING N N 78  
TS4 "N2'" "C4'"  SING N N 79  
TS4 "N2'" "HN2'" SING N N 80  
TS4 "C3'" "H3'1" SING N N 81  
TS4 "C3'" "H3'2" SING N N 82  
TS4 "C4'" "C5'"  SING N N 83  
TS4 "C4'" "H4'1" SING N N 84  
TS4 "C4'" "H4'2" SING N N 85  
TS4 "C5'" "C6'"  SING N N 86  
TS4 "C5'" "H5'1" SING N N 87  
TS4 "C5'" "H5'2" SING N N 88  
TS4 "C6'" "C7'"  SING N N 89  
TS4 "C6'" "H6'1" SING N N 90  
TS4 "C6'" "H6'2" SING N N 91  
TS4 "C7'" "N3'"  SING N N 92  
TS4 "C7'" "H7'1" SING N N 93  
TS4 "C7'" "H7'2" SING N N 94  
TS4 "N3'" HN31   SING N N 95  
TS4 "N3'" HN32   SING N N 96  
TS4 N1T   C1T    SING N N 97  
TS4 N1T   HN1    SING N N 98  
TS4 C1T   C2T    SING N N 99  
TS4 C1T   H1T1   SING N N 100 
TS4 C1T   H1T2   SING N N 101 
TS4 C2T   C3T    SING N N 102 
TS4 C2T   H2T1   SING N N 103 
TS4 C2T   H2T2   SING N N 104 
TS4 C3T   N2T    SING N N 105 
TS4 C3T   H3T1   SING N N 106 
TS4 C3T   H3T2   SING N N 107 
TS4 N2T   C4T    SING N N 108 
TS4 N2T   H2N    SING N N 109 
TS4 C4T   C5T    SING N N 110 
TS4 C4T   H4T1   SING N N 111 
TS4 C4T   H4T2   SING N N 112 
TS4 C5T   C6T    SING N N 113 
TS4 C5T   H5T1   SING N N 114 
TS4 C5T   H5T2   SING N N 115 
TS4 C6T   C7T    SING N N 116 
TS4 C6T   H6T1   SING N N 117 
TS4 C6T   H6T2   SING N N 118 
TS4 C7T   N3T    SING N N 119 
TS4 C7T   H7T1   SING N N 120 
TS4 C7T   H7T2   SING N N 121 
TS4 N3T   HNT1   SING N N 122 
TS4 N3T   HNT2   SING N N 123 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TS4 SMILES           ACDLabs              10.04 "O=C(NC(C(=O)NCC(=O)NCCCNCCCCN)CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N" 
TS4 SMILES_CANONICAL CACTVS               3.341 "NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(O)=O" 
TS4 SMILES           CACTVS               3.341 "NCCCCNCCCNC(=O)CNC(=O)[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[CH](N)C(O)=O" 
TS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC[C@H](C(=O)O)N)CN" 
TS4 SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCNCCCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N)CN" 
TS4 InChI            InChI                1.03  
;InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1
;
TS4 InChIKey         InChI                1.03  HCMZDPYSWPSKSP-XPGKHFPBSA-N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
TS4 "SYSTEMATIC NAME" ACDLabs              10.04 
"(14R,19R,24R)-1,24-diamino-19-{[2-({3-[(4-aminobutyl)amino]propyl}amino)-2-oxoethyl]carbamoyl}-14-{[(4R)-4-amino-4-carboxybutanoyl]amino}-10,13,21-trioxo-16,17-dithia-5,9,12,20-tetraazapentacosan-25-oic acid (non-preferred name)" 
TS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-3-[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-[[(4R)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-oxo-propyl]disulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TS4 "Create component"  1999-07-08 EBI  
TS4 "Modify descriptor" 2011-06-04 RCSB 
# 
